MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02996682

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CCNC=O

InChI:

InChI=1/C17H19NO3/c1-20-16-8-7-14(9-10-18-13-19)11-17(16)21-12-15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5081 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.35742	SlogP: 2.82907	Reactive groups: 0

Topological Properties
Globularity: 0.0826584	Sterimol/B1: 2.10551	Sterimol/B2: 3.19306	Sterimol/B3: 4.23296
Sterimol/B4: 9.6113	Sterimol/L: 16.153

Surface and Volume Properties
Accessible surface: 574.008	Positive charged surface: 393.313	Negative charged surface: 180.695	Volume: 285.375
Hydrophobic surface: 466.877	Hydrophilic surface: 107.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.